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Substitution Effects on Reactivity of N-Acyl-2-amino-2-desoxyglucopyranoses. Quantum Chemical Study

Institute of Biochemistry, Mokslininku 12, 2600 Vilnius, Lithuania
Institute of Theoretical Physics and Astronomy, A. Goštauto 12, 2600 Vilnius, Lithuania
Author to whom correspondence should be addressed.
Molecules 2000, 5(12), 1399-1407;
Received: 22 November 2000 / Accepted: 28 November 2000 / Published: 21 December 2000
Quantum mechanical calculations were carried out to study the molecular geometry and electronic structure of 2-amino-2-desoxyglucopyranose (AG) and the Nacetyl-, N-ethanoyl-, series of N-phthalimidoalkanoyl-AG. The total charge density, electrostatic potential, spatial distribution and positions of HOMO and LUMO of N-acyl-AGs with respect to their substitutes yield information on the reactivity of the molecules. View Full-Text
Keywords: N-Acyl-2-amino-2-desoxyglucopyranoses; quantum chemistry; reactivity N-Acyl-2-amino-2-desoxyglucopyranoses; quantum chemistry; reactivity
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Vektariene, A.; Juodviršis, A.; Vektaris, G. Substitution Effects on Reactivity of N-Acyl-2-amino-2-desoxyglucopyranoses. Quantum Chemical Study. Molecules 2000, 5, 1399-1407.

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